#! /bin/sh
# GW calculation for Water. By default. The highest 5 occupied and lowest 5
# unoccupied states are calculated.
# We use an all-electron basis set since core-correlation effects are important.
# A QZ basis set is recommended for relatively converged QP energies
# Fot this example we will use the GGA PBE.
# This is NOT a recommended starting point for a G0W0 calculation.
# However, the eigenvalue-only self-consistency removes most of the #
# starting point dependence of the functional.
# Thererfore, PBE is a reasonable choice.
# RECOMMENDED: VeryGood numerical quality,
# especially in self-consistent GW calculations.
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
O 2.220871067 0.026716792 0.000620476
H 2.597492682 -0.411663274 0.766744858
H 2.593135384 -0.449496183 -0.744782026
End
Symmetrize Yes
End
task SinglePoint
Engine band
Basis
Core None
Type Corr/QZ6P
end
NumericalQuality VeryGood
Dependency
AllowBasisDependency True
basis 1e-4
End
RIHartreeFock
DependencyThreshold 1e-3
End
SoftConfinement
Quality Excellent
End
usesymmetry False
XC
gga PBE
end
GW
selfconsistency evGW
END
EndEngine
eor